tert-butyl N-[1-[hexyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C33H49N3O5 — CID 18048199

About tert-butyl N-[1-[hexyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[hexyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18048199) has the molecular formula C33H49N3O5 and a molecular weight of 567.77 g/mol. Its IUPAC name is tert-butyl N-[1-[hexyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[hexyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18048199
• Molecular Formula: C33H49N3O5
• Molecular Weight: 567.77 g/mol
• Exact Mass: 567.37
• IUPAC Name: tert-butyl N-[1-[hexyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cccc(C)c1
• InChI: InChI=1S/C33H49N3O5/c1-9-10-11-12-20-36(31(38)28(21-23(2)3)35-32(39)41-33(5,6)7)29(25-15-13-14-24(4)22-25)30(37)34-26-16-18-27(40-8)19-17-26/h13-19,22-23,28-29H,9-12,20-21H2,1-8H3,(H,34,37)(H,35,39)
• InChIKey: JHPZLEWJCUKEEN-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.77
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[hexyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[hexyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18048199) is tert-butyl N-[1-[hexyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[hexyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[hexyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1cccc(C)c1.

What is the InChIKey of tert-butyl N-[1-[hexyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is JHPZLEWJCUKEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O5/c1-9-10-11-12-20-36(31(38)28(21-23(2)3)35-32(39)41-33(5,6)7)29(25-15-13-14-24(4)22-25)30(37)34-26-16-18-27(40-8)19-17-26/h13-19,22-23,28-29H,9-12,20-21H2,1-8H3,(H,34,37)(H,35,39).

What are the key properties of tert-butyl N-[1-[hexyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[hexyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 567.77 g/mol, XLogP of 7.03, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[hexyl-[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18048199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).